[6-[(3-acetamido-4-chlorophenyl)methoxy]-3-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-4,5-dihydroxyoxan-2-yl]methyl acetate

C30H36ClNO13 — CID 70145013

IUPAC[6-[(3-acetamido-4-chlorophenyl)methoxy]-3-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-4,5-dihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)Nc1cc(COC2OC(COC(C)=O)C(OC3OC4COC(c5ccccc5)OC4C(O)C3O)C(O)C2O)ccc1Cl
InChIInChI=1S/C30H36ClNO13/c1-14(33)32-19-10-16(8-9-18(19)31)11-40-29-24(37)22(35)27(20(42-29)12-39-15(2)34)45-30-25(38)23(36)26-21(43-30)13-41-28(44-26)17-6-4-3-5-7-17/h3-10,20-30,35-38H,11-13H2,1-2H3,(H,32,33)
InChIKeyLMQXFFRWTHDXPP-UHFFFAOYSA-N
MW654.07 g/mol
LogP0.77
Rot. Bonds9

About [6-[(3-acetamido-4-chlorophenyl)methoxy]-3-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-4,5-dihydroxyoxan-2-yl]methyl acetate

[6-[(3-acetamido-4-chlorophenyl)methoxy]-3-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-4,5-dihydroxyoxan-2-yl]methyl acetate (PubChem CID 70145013) has the molecular formula C30H36ClNO13 and a molecular weight of 654.07 g/mol. Its IUPAC name is [6-[(3-acetamido-4-chlorophenyl)methoxy]-3-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-4,5-dihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[6-[(3-acetamido-4-chlorophenyl)methoxy]-3-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-4,5-dihydroxyoxan-2-yl]methyl acetate
PubChem CID70145013
Molecular FormulaC30H36ClNO13
Molecular Weight654.07 g/mol
Exact Mass653.19
IUPAC Name[6-[(3-acetamido-4-chlorophenyl)methoxy]-3-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-4,5-dihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)Nc1cc(COC2OC(COC(C)=O)C(OC3OC4COC(c5ccccc5)OC4C(O)C3O)C(O)C2O)ccc1Cl
InChIInChI=1S/C30H36ClNO13/c1-14(33)32-19-10-16(8-9-18(19)31)11-40-29-24(37)22(35)27(20(42-29)12-39-15(2)34)45-30-25(38)23(36)26-21(43-30)13-41-28(44-26)17-6-4-3-5-7-17/h3-10,20-30,35-38H,11-13H2,1-2H3,(H,32,33)
InChIKeyLMQXFFRWTHDXPP-UHFFFAOYSA-N
XLogP0.77
TPSA191.70 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.07
LogP ≤ 50.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze [6-[(3-acetamido-4-chlorophenyl)methoxy]-3-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-4,5-dihydroxyoxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[(3-acetamido-4-chlorophenyl)methoxy]-3-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-4,5-dihydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [6-[(3-acetamido-4-chlorophenyl)methoxy]-3-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-4,5-dihydroxyoxan-2-yl]methyl acetate (CID 70145013) is [6-[(3-acetamido-4-chlorophenyl)methoxy]-3-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-4,5-dihydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [6-[(3-acetamido-4-chlorophenyl)methoxy]-3-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-4,5-dihydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [6-[(3-acetamido-4-chlorophenyl)methoxy]-3-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-4,5-dihydroxyoxan-2-yl]methyl acetate is CC(=O)Nc1cc(COC2OC(COC(C)=O)C(OC3OC4COC(c5ccccc5)OC4C(O)C3O)C(O)C2O)ccc1Cl.
What is the InChIKey of [6-[(3-acetamido-4-chlorophenyl)methoxy]-3-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-4,5-dihydroxyoxan-2-yl]methyl acetate?
The InChIKey is LMQXFFRWTHDXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClNO13/c1-14(33)32-19-10-16(8-9-18(19)31)11-40-29-24(37)22(35)27(20(42-29)12-39-15(2)34)45-30-25(38)23(36)26-21(43-30)13-41-28(44-26)17-6-4-3-5-7-17/h3-10,20-30,35-38H,11-13H2,1-2H3,(H,32,33).
What are the key properties of [6-[(3-acetamido-4-chlorophenyl)methoxy]-3-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-4,5-dihydroxyoxan-2-yl]methyl acetate?
[6-[(3-acetamido-4-chlorophenyl)methoxy]-3-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-4,5-dihydroxyoxan-2-yl]methyl acetate has a molecular weight of 654.07 g/mol, XLogP of 0.77, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3-acetamido-4-chlorophenyl)methoxy]-3-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-4,5-dihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 70145013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).